N-[(1-cyclopentylpiperidin-4-yl)methyl]-N-(oxolan-2-ylmethyl)-2-(thiophen-3-yl)acetamide

• ChemBase编号: 416988
• 分子式: C22H34N2O2S
• 平均质量: 390.58256
• 单一同位素质量: 390.23409934
• SMILES: C(=O)(N(CC1OCCC1)CC1CCN(CC1)C1CCCC1)Cc1cscc1
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CCN(CC1)C1CCCC1)Cc1cscc1
• InChI: InChI=1S/C22H34N2O2S/c25-22(14-19-9-13-27-17-19)24(16-21-6-3-12-26-21)15-18-7-10-23(11-8-18)20-4-1-2-5-20/h9,13,17-18,20-21H,1-8,10-12,14-16H2
• InChIKey: BIEBWYRDZZYWIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-N-(oxolan-2-ylmethyl)-2-(thiophen-3-yl)acetamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-N-(oxolan-2-ylmethyl)-2-(thiophen-3-yl)acetamide
• 别名: N-[(1-cyclopentyl-4-piperidinyl)methyl]-N-(tetrahydro-2-furanylmethyl)-2-(3-thienyl)acetamide

理论计算性质

JChem

• LogD (pH = 7.4): 0.79196435
• Log P: 3.2925434
• 摩尔折射率: 111.024 cm^3
• 极化性: 43.364357 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.16201982

Provided by Chembridge

• Log P: 3.41
• LOG S: -3.76
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 0